(1S,9R)-11-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 844871
• 分子式: C21H20FN5O2
• 平均质量: 393.4142032
• 单一同位素质量: 393.16010313
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C21H20FN5O2/c22-17-5-2-1-4-15(17)12-26-13-18(23-24-26)21(29)25-9-14-8-16(11-25)19-6-3-7-20(28)27(19)10-14/h1-7,13-14,16H,8-12H2/t14-,16+/m1/s1
• InChIKey: UTIGFNXWAMCMLY-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9S)-11-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4842726
• LogD (pH = 7.4): 1.4842727
• Log P: 1.4842727
• 摩尔折射率: 118.8821 cm^3
• 极化性: 38.982285 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.67
• LOG S: -3.24
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3